2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H13Cl2N5O3S — CID 24966967

IUPAC2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)O)sc2n1
InChIInChI=1S/C18H13Cl2N5O3S/c19-9-6-11(20)14(12(7-9)28-5-4-25-3-1-2-22-25)15-10-8-13(17(26)27)29-16(10)24-18(21)23-15/h1-3,6-8H,4-5H2,(H,26,27)(H2,21,23,24)
InChIKeyDYLRJZPKYNOQMA-UHFFFAOYSA-N
MW450.31 g/mol
LogP4.22
Rot. Bonds6

About 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid

2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 24966967) has the molecular formula C18H13Cl2N5O3S and a molecular weight of 450.31 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID24966967
Molecular FormulaC18H13Cl2N5O3S
Molecular Weight450.31 g/mol
Exact Mass449.01
IUPAC Name2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)O)sc2n1
InChIInChI=1S/C18H13Cl2N5O3S/c19-9-6-11(20)14(12(7-9)28-5-4-25-3-1-2-22-25)15-10-8-13(17(26)27)29-16(10)24-18(21)23-15/h1-3,6-8H,4-5H2,(H,26,27)(H2,21,23,24)
InChIKeyDYLRJZPKYNOQMA-UHFFFAOYSA-N
XLogP4.22
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 24966967) is 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is Nc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(=O)O)sc2n1.
What is the InChIKey of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DYLRJZPKYNOQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O3S/c19-9-6-11(20)14(12(7-9)28-5-4-25-3-1-2-22-25)15-10-8-13(17(26)27)29-16(10)24-18(21)23-15/h1-3,6-8H,4-5H2,(H,26,27)(H2,21,23,24).
What are the key properties of 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 450.31 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 24966967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).